2-[1-(3-methylbutyl)-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 502843
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C19H36N4O/c1-15(2)5-7-23-9-8-22(14-19(23)6-10-24)13-18-12-17(20-21-18)11-16(3)4/h12,15-16,19,24H,5-11,13-14H2,1-4H3,(H,20,21)
• InChIKey: XAYNVQFUJZNPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.343023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5158452
• LogD (pH = 7.4): 1.1142488
• Log P: 2.6416323
• 摩尔折射率: 101.8894 cm^3
• 极化性: 39.468777 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -2.25
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7